(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide

C20H19N5O4 — CID 98296746

IUPAC(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N/NC(N)=O
InChIInChI=1S/C20H19N5O4/c1-11-7-3-5-9-13(11)22-17(26)15-16(23-24-20(21)29)19(28)25(18(15)27)14-10-6-4-8-12(14)2/h3-10,15H,1-2H3,(H,22,26)(H3,21,24,29)/b23-16+/t15-/m0/s1
InChIKeyWUXOSWOZTOAZIG-IXSYQRGLSA-N
MW393.40 g/mol
LogP1.46
Rot. Bonds4

About (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide

(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide (PubChem CID 98296746) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
PubChem CID98296746
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N/NC(N)=O
InChIInChI=1S/C20H19N5O4/c1-11-7-3-5-9-13(11)22-17(26)15-16(23-24-20(21)29)19(28)25(18(15)27)14-10-6-4-8-12(14)2/h3-10,15H,1-2H3,(H,22,26)(H3,21,24,29)/b23-16+/t15-/m0/s1
InChIKeyWUXOSWOZTOAZIG-IXSYQRGLSA-N
XLogP1.46
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide (CID 98296746) is (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide is Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N/NC(N)=O.
What is the InChIKey of (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is WUXOSWOZTOAZIG-IXSYQRGLSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-11-7-3-5-9-13(11)22-17(26)15-16(23-24-20(21)29)19(28)25(18(15)27)14-10-6-4-8-12(14)2/h3-10,15H,1-2H3,(H,22,26)(H3,21,24,29)/b23-16+/t15-/m0/s1.
What are the key properties of (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
(3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-(carbamoylhydrazinylidene)-N,1-bis(2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 98296746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).